methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate

C12H12O3S — CID 169487411

IUPACmethyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(OC)c(C#CCS)c1
InChIInChI=1S/C12H12O3S/c1-14-11-6-5-10(12(13)15-2)8-9(11)4-3-7-16/h5-6,8,16H,7H2,1-2H3
InChIKeyWGVQVFCJSNSGAS-UHFFFAOYSA-N
MW236.29 g/mol
LogP1.76
Rot. Bonds2

About methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate

methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate (PubChem CID 169487411) has the molecular formula C12H12O3S and a molecular weight of 236.29 g/mol. Its IUPAC name is methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
PubChem CID169487411
Molecular FormulaC12H12O3S
Molecular Weight236.29 g/mol
Exact Mass236.05
IUPAC Namemethyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate
SMILESCOC(=O)c1ccc(OC)c(C#CCS)c1
InChIInChI=1S/C12H12O3S/c1-14-11-6-5-10(12(13)15-2)8-9(11)4-3-7-16/h5-6,8,16H,7H2,1-2H3
InChIKeyWGVQVFCJSNSGAS-UHFFFAOYSA-N
XLogP1.76
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxyprop-1-ynyl)-4-methoxybenzamide
CID 61034076
methyl 3-cyano-4-hydroxybenzoate;methyl 3-cyano-4-methoxybenzoate
CID 67553335
1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
CID 170466623
3-(3-hydroxyprop-1-ynyl)-4-methoxy-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 61034206
3-(3-aminoprop-1-ynyl)-4-methoxy-N',N'-dimethylbenzohydrazide
CID 83023217
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170470056
methyl 4-methoxy-3-(2-methoxyethoxy)benzoate
CID 66876699
3-(3-aminoprop-1-ynyl)-N-(2,2-dimethylpropyl)-4-methoxybenzamide
CID 61168070
methyl 4-methoxy-3-[5,5,5-trifluoro-4-[[(1R)-1-naphthalen-1-ylethyl]amino]pent-1-ynyl]benzoate
CID 59562870
2-methoxy-6-(3-sulfanylprop-1-ynyl)benzoic acid
CID 169487139
methyl 4-[2-[2-(3-bromoprop-1-ynyl)-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 170457199

Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate?
The IUPAC name of methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate (CID 169487411) is methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate.
What is the SMILES notation for methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate?
The canonical SMILES for methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate is COC(=O)c1ccc(OC)c(C#CCS)c1.
What is the InChIKey of methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate?
The InChIKey is WGVQVFCJSNSGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3S/c1-14-11-6-5-10(12(13)15-2)8-9(11)4-3-7-16/h5-6,8,16H,7H2,1-2H3.
What are the key properties of methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate?
methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate has a molecular weight of 236.29 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-3-(3-sulfanylprop-1-ynyl)benzoate is sourced from PubChem (CID 169487411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).